Compound Detail
CHEMBL2022656
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C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
Basic Information
| ChEMBL ID | CHEMBL2022656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAFYPWXCJRYVKV-ILTCGSTDSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
5.65
ALogP
9
HBA
2
HBD
114.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.05 | 8.21 | 0.9 | 3 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 7.47 | 7.47 | 33.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2034.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 782.57 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.89 | nM | 9.05 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 6.9 | nM | 8.16 | Transactivation activity at human glucocorticoid receptor in cells co-expressing... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 33.8 | nM | 7.47 | Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 37.7 | nM | 7.42 | Transactivation activity at glucocorticoid receptor in human HepG2 cells assesse... | 22465636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Glucocorticoid receptor | 8 |
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Rattus norvegicus | 4 |
Data from ChEMBL 36 via Core Engine